methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate

C18H31N3O4 — CID 50982564

IUPACmethyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)C2CCN(C(=O)CC(C)C)CC2)CN1C
InChIInChI=1S/C18H31N3O4/c1-12(2)9-16(22)21-7-5-13(6-8-21)17(23)19-14-10-15(18(24)25-4)20(3)11-14/h12-15H,5-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyUHGUNSCVYYWENY-CABCVRRESA-N
MW353.46 g/mol
LogP0.63
Rot. Bonds5

About methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate (PubChem CID 50982564) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate
PubChem CID50982564
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Namemethyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)C2CCN(C(=O)CC(C)C)CC2)CN1C
InChIInChI=1S/C18H31N3O4/c1-12(2)9-16(22)21-7-5-13(6-8-21)17(23)19-14-10-15(18(24)25-4)20(3)11-14/h12-15H,5-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyUHGUNSCVYYWENY-CABCVRRESA-N
XLogP0.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
(2S,4S)-methyl 1-acetyl-4-aminopyrrolidine-2-carboxylate
CID 25146958
1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7009918
(2S,4S)-4-amino-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 44429278
H-Ile-Glu-Pro-OH
CID 118709851
1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate
CID 1519499
H-D-Pyr-D-Leu-D-Pro-OMe
CID 44377252
methyl (2S,4S)-4-amino-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 44429269
methyl (2S,4R)-4-amino-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 44429305
1-Tert-butyl 2-methyl 4-aminopyrrolidine-1,2-dicarboxylate
CID 4913064
(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
CID 11902899
(2S,4S)-1-Tert-butyl 2-methyl 4-aminopyrrolidine-1,2-dicarboxylate
CID 5200425

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate (CID 50982564) is methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)C2CCN(C(=O)CC(C)C)CC2)CN1C.
What is the InChIKey of methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is UHGUNSCVYYWENY-CABCVRRESA-N. The full InChI is InChI=1S/C18H31N3O4/c1-12(2)9-16(22)21-7-5-13(6-8-21)17(23)19-14-10-15(18(24)25-4)20(3)11-14/h12-15H,5-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methyl-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50982564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).